3-[benzyl(methylcarbamothioyl)amino]propanamide

C12H17N3OS — CID 24540897

IUPAC3-[benzyl(methylcarbamothioyl)amino]propanamide
SMILESCNC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C12H17N3OS/c1-14-12(17)15(8-7-11(13)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,16)(H,14,17)
InChIKeyNDYZWCQMOUVMKT-UHFFFAOYSA-N
MW251.36 g/mol
LogP0.87
Rot. Bonds5

About 3-[benzyl(methylcarbamothioyl)amino]propanamide

3-[benzyl(methylcarbamothioyl)amino]propanamide (PubChem CID 24540897) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 3-[benzyl(methylcarbamothioyl)amino]propanamide.

Molecular Properties

Compound Name3-[benzyl(methylcarbamothioyl)amino]propanamide
PubChem CID24540897
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name3-[benzyl(methylcarbamothioyl)amino]propanamide
SMILESCNC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C12H17N3OS/c1-14-12(17)15(8-7-11(13)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,16)(H,14,17)
InChIKeyNDYZWCQMOUVMKT-UHFFFAOYSA-N
XLogP0.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900
3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
CID 24540914
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
3-[2-hydroxyethyl(methylcarbamothioyl)amino]propanamide
CID 4638963
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
CID 28642812
3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316
3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide
CID 154136275
3-amino-N-(3-amino-3-oxopropyl)-N-benzyl-2,2-dimethylpropanamide
CID 115426371

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methylcarbamothioyl)amino]propanamide?
The IUPAC name of 3-[benzyl(methylcarbamothioyl)amino]propanamide (CID 24540897) is 3-[benzyl(methylcarbamothioyl)amino]propanamide.
What is the SMILES notation for 3-[benzyl(methylcarbamothioyl)amino]propanamide?
The canonical SMILES for 3-[benzyl(methylcarbamothioyl)amino]propanamide is CNC(=S)N(CCC(N)=O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(methylcarbamothioyl)amino]propanamide?
The InChIKey is NDYZWCQMOUVMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-14-12(17)15(8-7-11(13)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,16)(H,14,17).
What are the key properties of 3-[benzyl(methylcarbamothioyl)amino]propanamide?
3-[benzyl(methylcarbamothioyl)amino]propanamide has a molecular weight of 251.36 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methylcarbamothioyl)amino]propanamide is sourced from PubChem (CID 24540897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).